1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile

C16H12FN5O3 — CID 18207689

IUPAC1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C16H12FN5O3/c1-2-21-8-11(7-18)15(23)22(16(21)24)9-13-19-14(20-25-13)10-3-5-12(17)6-4-10/h3-6,8H,2,9H2,1H3
InChIKeyBRXRXRRZNXXQBU-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.14
Rot. Bonds4

About 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 18207689) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID18207689
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Name1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(F)cc3)no2)c1=O
InChIInChI=1S/C16H12FN5O3/c1-2-21-8-11(7-18)15(23)22(16(21)24)9-13-19-14(20-25-13)10-3-5-12(17)6-4-10/h3-6,8H,2,9H2,1H3
InChIKeyBRXRXRRZNXXQBU-UHFFFAOYSA-N
XLogP1.14
TPSA106.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 18207689) is 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2nc(-c3ccc(F)cc3)no2)c1=O.
What is the InChIKey of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is BRXRXRRZNXXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c1-2-21-8-11(7-18)15(23)22(16(21)24)9-13-19-14(20-25-13)10-3-5-12(17)6-4-10/h3-6,8H,2,9H2,1H3.
What are the key properties of 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 341.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 18207689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).